Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3041 | 2999 | 26 | A1 | 2973 | |||
2 | A1 | 2973 | 2931 | 39 | A1 | 2892 | |||
3 | A1 | 2965 | 2924 | 58 | A1 | 2866 | |||
4 | A1 | 2947 | 2906 | 40 | A1 | 2866 | |||
5 | A1 | 1486 | 1466 | -14 | A1 | 1480 | |||
6 | A1 | 1469 | 1448 | -15 | A1 | 1463 | |||
7 | A1 | 1457 | 1437 | -13 | A1 | 1450 | |||
8 | A1 | 1384 | 1364 | -15 | A1 | 1379 | |||
9 | A1 | 1343 | 1324 | -22 | A1 | 1346 | |||
10 | A1 | 1139 | 1123 | -21 | A1 | 1144 | |||
11 | A1 | 1022 | 1008 | -28 | A1 | 1036 | |||
12 | A1 | 856 | 844 | -23 | A1 | 867 | |||
13 | A1 | 393 | 387 | -14 | A1 | 401 | |||
14 | A1 | 173 | 170 | -9 | A1 | 179 | |||
15 | A2 | 3036 | 2993 | 26 | A2 | 2967 | |||
16 | A2 | 2986 | 2944 | 36 | A2 | 2908 | |||
17 | A2 | 1472 | 1451 | -11 | A2 | 1462 | |||
18 | A2 | 1312 | 1294 | -52 | A2 | 1346 | |||
19 | A2 | 1246 | 1228 | -41 | A2 | 1269 | |||
20 | A2 | 981 | 967 | -26 | A2 | 993 | |||
21 | A2 | 755 | 744 | -22 | A2 | 766 | |||
22 | A2 | 240 | 237 | 27 | A2 | 210 | |||
23 | A2 | 105 | 104 | -27 | A2 | 131 | |||
24 | B1 | 3038 | 2995 | 30 | B1 | 2965 | |||
25 | B1 | 3003 | 2961 | 31 | B1 | 2930 | |||
26 | B1 | 2968 | 2927 | -3 | B1 | 2930 | |||
27 | B1 | 1471 | 1450 | -19 | B1 | 1469 | |||
28 | B1 | 1305 | 1287 | -16 | B1 | 1303 | |||
29 | B1 | 1185 | 1168 | -2 | B1 | 1170 | |||
30 | B1 | 856 | 844 | -14 | B1 | 858 | |||
31 | B1 | 721 | 711 | -16 | B1 | 727 | |||
32 | B1 | 231 | 228 | 13 | B1 | 215 | |||
33 | B1 | 110 | 109 | 21 | B1 | 88 | |||
34 | B2 | 3041 | 2998 | 33 | B2 | 2965 | |||
35 | B2 | 2971 | 2930 | 51 | B2 | 2879 | |||
36 | B2 | 2957 | 2916 | 50 | B2 | 2866 | |||
37 | B2 | 1478 | 1457 | -19 | B2 | 1476 | |||
38 | B2 | 1460 | 1440 | -16 | B2 | 1456 | |||
39 | B2 | 1384 | 1365 | -24 | B2 | 1389 | |||
40 | B2 | 1366 | 1347 | -32 | B2 | 1379 | |||
41 | B2 | 1271 | 1253 | -16 | B2 | 1269 | |||
42 | B2 | 1054 | 1039 | -34 | B2 | 1073 | |||
43 | B2 | 1018 | 1004 | -20 | B2 | 1024 | |||
44 | B2 | 908 | 895 | -15 | B2 | 910 | |||
45 | B2 | 391 | 386 | -20 | B2 | 406 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.